PC-Compounds ::= { { id { id cid 57378239 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 20, 25, 21, 26, 4, 6, 11, 9, 8, 24, 7, 27, 28, 8, 13, 10, 12, 14, 15, 19, 14, 29, 17, 18, 16, 30, 31, 16, 32, 33, 20, 34, 22, 35, 23, 36, 21, 22, 37, 24, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -33941, 10, -4 }, { -5779, 10, -3 }, { 11005, 10, -4 }, { 1434, 10, -4 }, { 21666, 10, -4 }, { 24733, 10, -4 }, { 33321, 10, -4 }, { 31335, 10, -4 }, { -9028, 10, -4 }, { 39691, 10, -4 }, { 6966, 10, -4 }, { -21566, 10, -4 }, { 43255, 10, -4 }, { -616, 10, -3 }, { 49685, 10, -4 }, { 51449, 10, -4 }, { -21744, 10, -4 }, { -33538, 10, -4 }, { 37697, 10, -4 }, { -33893, 10, -4 }, { -45864, 10, -4 }, { -45686, 10, -4 }, { 27743, 10, -4 }, { 20069, 10, -4 }, { -21278, 10, -4 }, { -69561, 10, -4 }, { 22992, 10, -4 }, { 29179, 10, -4 }, { 13592, 10, -4 }, { 44681, 10, -4 }, { -12551, 10, -4 }, { 56153, 10, -4 }, { 59177, 10, -4 }, { -1221, 10, -3 }, { -33722, 10, -4 }, { 43893, 10, -4 }, { -54583, 10, -4 }, { 26058, 10, -4 }, { 12127, 10, -4 }, { -23206, 10, -4 }, { -16108, 10, -4 }, { -15106, 10, -4 }, { -70838, 10, -4 }, { -69814, 10, -4 }, { -78102, 10, -4 } }, y { { -24323, 10, -4 }, { -1009, 10, -3 }, { 20892, 10, -4 }, { 11541, 10, -4 }, { -9669, 10, -4 }, { 18424, 10, -4 }, { 9431, 10, -4 }, { -4348, 10, -4 }, { 17059, 10, -4 }, { -12368, 10, -4 }, { 32042, 10, -4 }, { 10041, 10, -4 }, { 1529, 10, -3 }, { 29831, 10, -4 }, { -6476, 10, -4 }, { 7331, 10, -4 }, { -3903, 10, -4 }, { 17183, 10, -4 }, { -26239, 10, -4 }, { -10705, 10, -4 }, { -3562, 10, -4 }, { 10381, 10, -4 }, { -31751, 10, -4 }, { -23102, 10, -4 }, { -30862, 10, -4 }, { -2047, 10, -4 }, { 14397, 10, -4 }, { 2837, 10, -3 }, { 40392, 10, -4 }, { 26065, 10, -4 }, { 36594, 10, -4 }, { -12617, 10, -4 }, { 11846, 10, -4 }, { -9073, 10, -4 }, { 28047, 10, -4 }, { -32825, 10, -4 }, { 16575, 10, -4 }, { -42452, 10, -4 }, { -26832, 10, -4 }, { -41636, 10, -4 }, { -28886, 10, -4 }, { -28469, 10, -4 }, { 3768, 10, -4 }, { 4229, 10, -4 }, { -887, 10, -3 } }, z { { -162, 10, -3 }, { -2596, 10, -4 }, { 5762, 10, -4 }, { 7019, 10, -4 }, { 11182, 10, -4 }, { 11623, 10, -4 }, { 3279, 10, -4 }, { 3469, 10, -4 }, { 814, 10, -4 }, { -4584, 10, -4 }, { -976, 10, -4 }, { -59, 10, -4 }, { -4604, 10, -4 }, { -4365, 10, -4 }, { -12514, 10, -4 }, { -12512, 10, -4 }, { -421, 10, -4 }, { -551, 10, -4 }, { -4395, 10, -4 }, { -1273, 10, -4 }, { -1767, 10, -4 }, { -1407, 10, -4 }, { 3543, 10, -4 }, { 11078, 10, -4 }, { -1072, 10, -4 }, { -3055, 10, -4 }, { 21675, 10, -4 }, { 12897, 10, -4 }, { -2782, 10, -4 }, { -4678, 10, -4 }, { -9861, 10, -4 }, { -18741, 10, -4 }, { -18658, 10, -4 }, { -136, 10, -4 }, { -185, 10, -4 }, { -10439, 10, -4 }, { -1728, 10, -4 }, { 3805, 10, -4 }, { 17461, 10, -4 }, { -1425, 10, -4 }, { 8382, 10, -4 }, { -98, 10, -2 }, { 614, 10, -3 }, { -12029, 10, -4 }, { -3709, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B85BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 891765, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40636, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18411701014687706518", "11186622 123 18410851096557933850", "12553582 1 18339067246491805997", "12596602 18 13686286989655922006", "12788726 201 17774165591433742401", "13150687 139 18042986431540942428", "13402501 40 18413673508451588807", "13533116 47 18059289963601893769", "13617811 41 18113615720802504309", "13692114 37 17191490721770364400", "14617045 38 18409171034443038843", "14790565 3 17907021668951915513", "14866123 147 17767406777704780097", "14931854 50 18335988575585679534", "15183329 4 18410570657454253645", "15210252 30 17968382363639411284", "15324115 91 16081361912909564227", "15537594 2 18411145727124557971", "15664445 248 18336272327111802468", "17349148 13 17632295683832968725", "17492 54 18114761424945836796", "17909252 39 18057891251963093626", "1813 80 17603299362863922709", "18608769 82 18115597092179475443", "19319366 153 17967530155648926986", "19591789 44 18265891363698660481", "21279426 13 18264759988130807717", "221357 26 18412829058057594974", "2215653 11 18342168982332980461", "22950370 63 18340209592055674681", "23379529 103 17985276170932794590", "235170 7 17240758450087411260", "23559900 14 18268423715087386209", "239999 70 18130791179076053396", "2871803 45 18409451380038646372", "3004659 81 18260266309439813298", "314173 41 18411419539716400516", "345986 75 17703506601998022633", "354706 132 17313391166117128902", "46194498 28 17531528784178531965", "463206 1 18336831995160751482", "6433294 58 18412261697220265846", "6823239 73 18272082825180234994", "960060 61 18333734606570753812", "9709674 26 18266455602026187123", "9981440 41 9619531565717563728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 129, 10, -1 }, { 382, 10, -2 }, { 95, 10, -2 }, { 1145, 10, -2 }, { 74, 10, -2 }, { 2, 10, -2 }, { 376, 10, -2 }, { -358, 10, -2 }, { -134, 10, -2 }, { 22, 10, -2 }, { -102, 10, -2 }, { 0, 10, 0 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1125554, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 54, 92, 86, 27, 66, 112, 129, 137, 93, 141, 24, 57, 40, 21, 114, 107, 108, 46, 130, 131, 32, 29, 50, 106, 142, 136, 56, 43, 99, 94, 35, 87, 75, 91, 82, 104, 121, 16, 138, 58, 63, 51, 85, 41, 111, 60, 28, 144, 61, 77, 101, 110, 65, 20, 127, 64, 140, 95, 103, 30, 8, 59, 18, 109, 38, 89, 135, 134, 102, 44, 22, 49, 34, 76, 67, 11, 74, 117, 115, 105, 33, 48, 125, 15, 118, 132, 68, 78, 88, 42, 80, 4, 73, 53, 17, 119, 98, 45, 139, 96, 97, 10, 69, 100, 122, 26, 70, 23, 90, 39, 2, 83, 6, 143, 36, 25, 126, 133, 13, 5, 124, 14, 37, 116, 113, 47, 62, 31, 52, 55, 19, 81, 12, 84, 120, 79, 7, 3, 128, 123, 9, 71, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "11 -0.3", "12 0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 0.16", "25 0.28", "26 0.28", "29 0.15", "3 0.31", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "5 -0.62", "6 0.4", "7 -0.14", "8 0.31", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "5 3 4 9 11 14 rings", "6 12 17 18 20 21 22 rings", "6 5 8 10 19 23 24 rings", "6 7 8 10 13 15 16 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }